1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

C15H9F3N2O5 — CID 1379586

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(OC(F)(F)F)cc1)OCO2
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)25-11-3-1-10(2-4-11)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+
InChIKeyWWODQCLWPHRASC-FBCYGCLPSA-N
MW354.24 g/mol
LogP3.97
Rot. Bonds4

About 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (PubChem CID 1379586) has the molecular formula C15H9F3N2O5 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
PubChem CID1379586
Molecular FormulaC15H9F3N2O5
Molecular Weight354.24 g/mol
Exact Mass354.05
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(OC(F)(F)F)cc1)OCO2
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)25-11-3-1-10(2-4-11)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+
InChIKeyWWODQCLWPHRASC-FBCYGCLPSA-N
XLogP3.97
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1,3-benzodioxol-5-ylimino)methyl]-4-nitrophenol
CID 916037
4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
N-Piperonylidene-P-anisidine
CID 278300
2-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 707914
2,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 693760
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]benzenesulfonohydrazide
CID 5411761
4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 5450736
2-[({6-Nitro-1,3-benzodioxol-5-yl}methylene)amino]-4,5-dimethylphenol
CID 689797
N-{4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]phenyl}-N-methylacetamide
CID 691428
(1,3-Benzodioxol-5-ylmethyl)(4,5-dimethoxy-2-nitrobenzyl)amine
CID 871513

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (CID 1379586) is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(OC(F)(F)F)cc1)OCO2.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The InChIKey is WWODQCLWPHRASC-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H9F3N2O5/c16-15(17,18)25-11-3-1-10(2-4-11)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine has a molecular weight of 354.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is sourced from PubChem (CID 1379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).